smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CCOC(=O)Cn1c(=O)c(C(=O)NC(=O)OCC)cn(Cc2ccccn2)c1=O	1039302	KZONQWIHUDRNMV-UHFFFAOYSA-N	404.379	-0.097	0	30	HBAC	
CC(=O)Nc1ccc(S(=O)(=O)N2CCN(CC(=O)N3CCOCC3)CC2)cc1	35610512	KLWQWCDCQYPXFT-UHFFFAOYSA-N	410.496	-0.190	0	30	HBAC	
Cn1c(N[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]2O)nc2ncc(-c3ccccc3)cc21	575418563	SQVPGYDPSLNFET-WNZSCWOMSA-N	400.391	-0.061	0	30	HBAC	in-vitro
CO[C@H]([C@H](COC(C)=O)OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O	96336205	RFZVFYLLLYGOTQ-HZMVEIRTSA-N	406.384	-0.077	0	30	HBAC	
Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](COS(=O)(=O)O)[C@H](O)[C@H](O)[C@@H]3O)ccc12	38599693	PAMBMLAUEGWIPT-AKSVOJBYSA-N	418.376	-0.893	0	30	HBAC	in-vitro
CSCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccccc1)C(N)=O	5640986	OBQHDGOHGZQEHX-KBPBESRZSA-N	408.528	-0.229	0	30	HBAC	
CC(=O)OC[C@H]1O[C@@H](SC(=N)N)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	38323639	KFSDELSPBPIZQI-HTOAHKCRSA-N	406.413	-0.304	0	30	HBAC	in-vitro
CC(=O)Nc1c(O)n2c3c(=O)n(C)c(=O)n(C)c3nc2n(Cc2ccccc2)c1=O	100293394	ANHFNUANPDXJFL-UHFFFAOYSA-N	410.390	-0.241	0	30	HBAC	
COC1=N[C@H](C(=O)C(=O)O)N(c2ccccc2S(N)(=O)=O)C(C(=O)OCl)=N1	263584608	XJIHOMQVFMYBPP-VIFPVBQESA-N	418.771	-0.768	0	30	HBAC	
O=C1C[C@@H]2C=CC[C@H](c3ccccc3)[C@H]2C(=O)O[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]2O1	2265352190	VCWDMFDNRCIPDP-XMNATORRSA-N	404.415	-0.353	0	30	HBAC	
O=C(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1c(O)cc(O)cc1-c1cccc(O)c1	6092483	JXVLBOFIPHDJPS-WIMVFMHDSA-N	408.359	-0.573	0	30	HBAC	
CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=O)O	12367766	KBVULDQKXUWUNV-XQLPTFJDSA-N	406.340	-0.639	0	30	HBAC	biogenic
O=C(c1ccc(O)cc1)c1c(O)cc(O)c([C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)c1O	257392458	BZYKNVLTMWYEFA-URBFBWIISA-N	408.359	-0.745	0	30	HBAC	biogenic
CC(=O)OC[C@H]1O[C@@H](Cn2cnc3c(O)nc(N)nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O	1774020852	RCJFIPORQLMFQG-UZGDPCLZSA-N	423.382	-0.692	0	30	HBAC	
CC(=O)OC[C@H]1O[C@@H](N2CCOCC2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	20458300	URRWWWLJIJVACT-UYTYNIKBSA-N	417.411	-0.598	0	30	HBAC	
O=C1N[C@@H]2[C@H](CCC[C@](C(=O)O)(N3C(=O)CCC3=O)S(=O)(=O)O)SC[C@@H]2N1	59869313	XGTGBTVIPQNPMG-QYCJIWJESA-N	421.453	-0.860	0	30	HBAC	
N=P(O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@@H]1O	33903442	UVSPZBVHHGHPMC-RRKCRQDMSA-N	410.220	-0.300	0	30	HBAC	
CC(C(=O)O[C@H](CC(=O)O)C[N+](C)(C)C)C(=O)O[C@H](CC(=O)O)C[N+](C)(C)C	100106317	QKHVLWROSZPHTE-ZIAGYGMSSA-P	406.476	-0.192	0	30	HBAC	
NS(=O)(=O)c1cc2c(cc1Cl)N[C@H](CN1C(=O)CCC1=O)NS2(=O)=O	4214359	UVFJRTRZLRXJIH-JTQLQIEISA-N	408.845	-0.834	0	30	HBAC	in-man
NCCO[P@](=O)(OC[C@@H]1CC[C@H](n2ccc(N)nc2=O)O1)OP(=O)(O)O	96347215	ARSZLPMKNCSKKH-DHGWZNIOSA-N	414.248	-0.288	0	30	HBAC	
NCCO[P@@](=O)(OC[C@@H]1CC[C@H](n2ccc(N)nc2=O)O1)OP(=O)(O)O	96347216	ARSZLPMKNCSKKH-AYIRFLAZSA-N	414.248	-0.288	0	30	HBAC	
O=C(c1ccc(O)cc1)c1c(O)cc(O)c([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)c1O	257392457	BZYKNVLTMWYEFA-OZYOQMQDSA-N	408.359	-0.745	0	30	HBAC	biogenic
O=C(c1ccc(O)cc1)c1c(O)cc(O)c([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1O	257392455	BZYKNVLTMWYEFA-CYXGIEPOSA-N	408.359	-0.745	0	30	HBAC	biogenic
Cn1c(N[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]2O)nc2ncc(-c3ccccc3)cc21	575418562	SQVPGYDPSLNFET-LBKYZSNHSA-N	400.391	-0.061	0	30	HBAC	in-vitro
NS(=O)(=O)c1cc2c(cc1Cl)N[C@@H](CN1C(=O)CCC1=O)NS2(=O)=O	72266836	UVFJRTRZLRXJIH-SNVBAGLBSA-N	408.845	-0.834	0	30	HBAC	in-man
Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](COS(=O)(=O)O)[C@H](O)[C@@H](O)[C@H]3O)ccc12	15206537	PAMBMLAUEGWIPT-DPZJBDQQSA-N	418.376	-0.893	0	30	HBAC	in-vitro
NCCCCNc1nc2c(N)ncnc2n1[C@@H]1O[C@@H]2CO[P@](=O)(O)O[C@H]2[C@H]1O	38580928	GTBJZSJCJFBIOU-QYVSTXNMSA-N	415.347	-0.667	0	30	HBAC	
COc1cccc2c1=NC(=c1nc(C3CCC(C(=O)O)CC3)n3c1=C(N)N=CN3)C=2	255966464	CDNMDRUIGNHEMR-UHFFFAOYSA-N	406.446	-0.918	0	30	HBAC	
CC(=O)OC[C@H]1O[C@@H](n2cnc3c(O)nc(O)nc32)[C@H](OC(C)=O)[C@H]1OC(C)=O	22057770	PRDVADIVOOTBMC-JDTTZNEISA-N	410.339	-0.439	0	30	HBAC	in-vitro
N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1	40479857	FLCGWMUJIKHYTM-YQVWRLOYSA-N	416.434	-0.209	0	30	HBAC	
O=C(c1ccc(O)cc1)c1c(O)cc(O)c([C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1O	257392456	BZYKNVLTMWYEFA-NNNNRXIBSA-N	408.359	-0.745	0	30	HBAC	biogenic
C[C@@H](N)CCNCCCCNC(=O)OCC(=O)NCCCCCCNC(=N)N	3823206	PZDPVSFZTKORSP-OAHLLOKOSA-N	401.556	-0.021	0	30	HBAC	investigational
N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1	40479851	FLCGWMUJIKHYTM-JENIJYKNSA-N	416.434	-0.209	0	30	HBAC	
O=C1c2c(O)cccc2[C@@H]([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)c2cc(CO)cc(O)c21	101135158	AFHJQYHRLPMKHU-GCLVLASRSA-N	418.398	-0.891	0	30	HBAC	
COC(=O)[C@@]12C[C@@]3(C(=O)OC)CC[C@@](C(=O)OC)(C[C@@](C(=O)OC)(C1)C3=O)C2=O	215750369	SHJLFSHCVPWNBL-QGFMHUBQSA-N	410.375	-0.247	0	30	HBAC	
COC1=N[C@@H](C(=O)C(=O)O)N(c2ccccc2S(N)(=O)=O)C(C(=O)OCl)=N1	263584607	XJIHOMQVFMYBPP-SECBINFHSA-N	418.771	-0.768	0	30	HBAC	
COC(=O)C[C@H](CCCNC(=O)C[C@H](CCCNC(C)=O)NC(C)=O)NC(C)=O	32218404	PRVCMZLZEHEQEW-IRXDYDNUSA-N	414.503	-0.238	0	30	HBAC	
COC(=O)C1=NN2c3ccccc3N(C)C(=O)[C@@]2(OC)C(C(=O)OC)=C1C(=O)OC	32290909	ALRNGNJTZLGCJK-IBGZPJMESA-N	417.374	-0.003	0	30	HBAC	
O=C1N[C@@H]2[C@H](CCC[C@@](C(=O)O)(N3C(=O)CCC3=O)S(=O)(=O)O)SC[C@@H]2N1	59869308	XGTGBTVIPQNPMG-VQNQJEAASA-N	421.453	-0.860	0	30	HBAC	
CC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=O)O	8647915	KBVULDQKXUWUNV-YJNKXOJESA-N	406.340	-0.639	0	30	HBAC	
O=C1C[C@@H]2C=CC[C@@H](c3ccccc3)[C@H]2C(=O)O[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]2O1	2265352189	VCWDMFDNRCIPDP-PIKJGQDYSA-N	404.415	-0.353	0	30	HBAC	
COC(=O)C1=NN2c3ccccc3N(C)C(=O)[C@]2(OC)C(C(=O)OC)=C1C(=O)OC	32290910	ALRNGNJTZLGCJK-LJQANCHMSA-N	417.374	-0.003	0	30	HBAC	
CC(=O)OC[C@H]1O[C@@H](n2c(F)nc3c(N)ncnc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O	22009442	YRTXFEDFTSISLW-SDBHATRESA-N	411.346	-0.129	0	30	HBAC	
CC(C(=O)O[C@@H](CC(=O)O)C[N+](C)(C)C)C(=O)O[C@@H](CC(=O)O)C[N+](C)(C)C	100106305	QKHVLWROSZPHTE-KBPBESRZSA-P	406.476	-0.192	0	30	HBAC	
CC(=O)N[C@@H](C(N)=S)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O	12368299	YMQUDUPVEBANLM-KBUPBQIOSA-N	420.440	-0.865	0	30	HBAC	
CC(=O)Nc1ccn([C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c(=O)n1	17377338	SABGQSSAGOWXJK-DMRZNYOFSA-N	411.367	-0.474	0	30	HBAC	
Cn1c(N[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]2O)nc2ncc(-c3ccccc3)cc21	575418561	SQVPGYDPSLNFET-JLHDYFKBSA-N	400.391	-0.061	0	30	HBAC	in-vitro
CC(=O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(O)nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O	34655001	PRDVADIVOOTBMC-SDBHATRESA-N	410.339	-0.851	0	30	HBAC	in-vitro
NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)O	8076396	AZOFEHCPMBRNFD-BZSNNMDCSA-N	421.542	-0.131	0	30	HBAC	
C[C@@H]1OC(=O)C2=C1CS[C@H]([C@@H](NC(=O)/C(=N\O)c1csc(N)n1)C(=O)O)N2	146324948	DKFLDACXFQGVEO-MNBFNHFESA-N	413.437	-0.665	0	30	HBAC	in-vitro
CC(=O)OC[C@H]1O[C@H](Cn2cnc3c(O)nc(N)nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O	1774020851	RCJFIPORQLMFQG-MHDGFBEUSA-N	423.382	-0.692	0	30	HBAC	
CC(=O)OC[C@H]1O[C@H](n2cnc3c(N)nc(F)nc32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	17422940	LDICZLRLPNWOIS-NYMYIZQJSA-N	411.346	-0.129	0	30	HBAC	
C[C@H](C(=O)O[C@@H](CC(=O)O)C[N+](C)(C)C)C(=O)O[C@H](CC(=O)O)C[N+](C)(C)C	263589730	QKHVLWROSZPHTE-BTTYYORXSA-P	406.476	-0.192	0	30	HBAC